CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06907 (6233)

Formula C₁₄H₇Cl₂NO₃

MW 308.12

InChIKey XVNRKPCHMYOPPL-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.4998

PSA 63.33

MR 76.4243

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.98539

PM7_Total_Energy_ev -3418.9197

PM7_Electronic_Energy_ev -21073.49632

PM7_Dipole_Debye 4.68779

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.922

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 286.88

PM7_COSMO_Volue_cubic_ang 316.34

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 9.922

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -5.619

PM7_Electronigativity_ev 5.619

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 3.6687382059028586

OPENEYE_Name 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

SMILES c1cc(c(c(c1)Cl)c2nc3ccc(cc3o2)C(=O)O)Cl

Canonical_SMILES Clc1cccc(c1c1nc2c(o1)cc(cc2)C(=O)O)Cl

InChI 1/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)/f/h18H

InChI_3D 1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)

AuxInfo 1/1/N:1,4,5,2,3,6,8,11,12,9,10,7,13,14,19,20,15,16,18,17/E:(2,3)(8,9)(15,16)(18,19)/F:1,4,5,2,3,6,8,11,12,9,10,7,13,14,19,20,15,18,16,17/E:(2,3)(8,9)(15,16)/rA:27nCCCCCCCCCCCCCCNOOOClClHHHHHHH/rB:;d2;d1;s1;;;s2d6;s3;s6d9;s4d7;d5s7;s7;s8;s9d13;d14;s10s13;s14;s11;s12;s1;s2;s3;s4;s5;s6;s18;/rC:6.2909,.5114,0;;.868,-.4978,0;5.7858,1.3745,0;5.791,-.3606,0;.868,1.5138,0;4.2858,.5024,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;4.7858,1.3744,0;4.7859,-.3696,0;3.2858,.5023,0;-.8675,1.5032,0;2.6938,-.3125,0;-.8705,2.5032,0;2.6938,1.3169,0;-1.732,1.0007,0;4.2844,2.2396,0;4.2885,-1.2371,0;6.7909,.5137,0;-.4327,-.2506,0;.8677,-.9978,0;6.0345,1.8083,0;6.0435,-.7921,0;.868,2.0138,0;-2.1658,1.2494,0;

Duplicates DB06907

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06907.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06907.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06907.sdf

Formula	C₁₄H₇Cl₂NO₃
MW	308.12
InChIKey	XVNRKPCHMYOPPL-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.4998
PSA	63.33
MR	76.4243
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.98539
PM7_Total_Energy_ev	-3418.9197
PM7_Electronic_Energy_ev	-21073.49632
PM7_Dipole_Debye	4.68779
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.922
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	286.88
PM7_COSMO_Volue_cubic_ang	316.34
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	9.922
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-5.619
PM7_Electronigativity_ev	5.619
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	3.6687382059028586
OPENEYE_Name	2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILES	c1cc(c(c(c1)Cl)c2nc3ccc(cc3o2)C(=O)O)Cl
Canonical_SMILES	Clc1cccc(c1c1nc2c(o1)cc(cc2)C(=O)O)Cl
InChI	1/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)/f/h18H
InChI_3D	1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)
AuxInfo	1/1/N:1,4,5,2,3,6,8,11,12,9,10,7,13,14,19,20,15,16,18,17/E:(2,3)(8,9)(15,16)(18,19)/F:1,4,5,2,3,6,8,11,12,9,10,7,13,14,19,20,15,18,16,17/E:(2,3)(8,9)(15,16)/rA:27nCCCCCCCCCCCCCCNOOOClClHHHHHHH/rB:;d2;d1;s1;;;s2d6;s3;s6d9;s4d7;d5s7;s7;s8;s9d13;d14;s10s13;s14;s11;s12;s1;s2;s3;s4;s5;s6;s18;/rC:6.2909,.5114,0;;.868,-.4978,0;5.7858,1.3745,0;5.791,-.3606,0;.868,1.5138,0;4.2858,.5024,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;4.7858,1.3744,0;4.7859,-.3696,0;3.2858,.5023,0;-.8675,1.5032,0;2.6938,-.3125,0;-.8705,2.5032,0;2.6938,1.3169,0;-1.732,1.0007,0;4.2844,2.2396,0;4.2885,-1.2371,0;6.7909,.5137,0;-.4327,-.2506,0;.8677,-.9978,0;6.0345,1.8083,0;6.0435,-.7921,0;.868,2.0138,0;-2.1658,1.2494,0;
Duplicates	DB06907
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06907.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06907.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06907.sdf